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ID: ALA5279370
Max Phase: Preclinical
Molecular Formula: C25H17N3O3
Molecular Weight: 407.43
Associated Items:
Representations
Canonical SMILES: CCc1ccccc1-n1c(N)c(C#N)c2c(c(=O)oc3ccc4ccccc4c32)c1=O
Standard InChI: InChI=1S/C25H17N3O3/c1-2-14-7-4-6-10-18(14)28-23(27)17(13-26)21-20-16-9-5-3-8-15(16)11-12-19(20)31-25(30)22(21)24(28)29/h3-12H,2,27H2,1H3
Standard InChI Key: MKGNHEPYJJEUPF-UHFFFAOYSA-N
Associated Targets(non-human)
Ehrlich 1318 Activities
Rattus norvegicus 775804 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 407.43 | Molecular Weight (Monoisotopic): 407.1270 | AlogP: 4.27 | #Rotatable Bonds: 2 |
| Polar Surface Area: 102.02 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.75 | CX LogD: 3.75 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.35 | Np Likeness Score: -0.61 |
References
| 1. Salehian F, Nadri H, Jalili-Baleh L, Youseftabar-Miri L, Abbas Bukhari SN, Foroumadi A, Tüylü Küçükkilinç T, Sharifzadeh M, Khoobi M.. (2021) A review: Biologically active 3,4-heterocycle-fused coumarins., 212 [PMID:33276991] [10.1016/j.ejmech.2020.113034] |
Source
Source(1):